(3aR,6aS)-5-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 613679
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cc(OCCN(C)C)ccc1)C(=O)O
• Canonical SMILES: CN(CCOc1cccc(c1)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O)C
• InChI: InChI=1S/C18H25N3O4/c1-20(2)6-7-25-14-5-3-4-13(8-14)9-21-10-15-16(22)19-11-18(15,12-21)17(23)24/h3-5,8,15H,6-7,9-12H2,1-2H3,(H,19,22)(H,23,24)/t15-,18+/m0/s1
• InChIKey: OQGRULUNWLWTBW-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-{3-[2-(dimethylamino)ethoxy]benzyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8638017
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.57305
• LogD (pH = 7.4): -3.852972
• Log P: -2.8170307
• 摩尔折射率: 93.5291 cm^3
• 极化性: 36.43998 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.0
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7